Crystallography Open Database

Information card for entry 7219930

7219929 << 7219930 >> 7219931

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Structure parameters

Formula	C5 H8 N10 O3
Calculated formula	C5 H8 N10 O3
SMILES	O=C1NN=C(N1)N(=O)=O.n1nnn2NCCNc12
Title of publication	A Novel Cocrystal Explosive NTO/TZTN with Good Comprehensive Properties
Authors of publication	Wu, Jinting; Zhang, Jianguo; Li, Tong; Li, Zhimin; Zhang, Tonglai
Journal of publication	RSC Adv.
Year of publication	2015
a	13.532 ± 0.005 Å
b	5.1339 ± 0.0018 Å
c	14.727 ± 0.005 Å
α	90°
β	92.242 ± 0.004°
γ	90°
Cell volume	1022.3 ± 0.6 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0448
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0983
Weighted residual factors for all reflections included in the refinement	0.1041
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7219930.cif
180530	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/99.	7219930.cif
134036	2015-03-18	cif/ Adding structures of 7219930 via cif-deposit CGI script.	7219930.cif